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MMsINC code: MMs02498552

Type: Neutral
Formula: C₂₁H₂₀N₄O

SMILES:

O=C(NCCN(C)C)c1c2nc3c4c(ccc3nc2ccc1)cccc4

InChI:

InChI=1/C21H20N4O/c1-25(2)13-12-22-21(26)16-8-5-9-17-20(16)24-19-15-7-4-3-6-14(15)10-11-18(19)23-17/h3-11H,12-13H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.804 kcal/mol

Physical Properties
Molecular Weight: 344.418 g/mol	logS: -4.42146	SlogP: 3.2276	Reactive groups: 0

Topological Properties
Globularity: 0.0138909	Sterimol/B1: 2.33909	Sterimol/B2: 3.89755	Sterimol/B3: 3.99159
Sterimol/B4: 8.56274	Sterimol/L: 17.7169

Surface and Volume Properties
Accessible surface: 614.418	Positive charged surface: 418.707	Negative charged surface: 184.341	Volume: 340.75
Hydrophobic surface: 532.668	Hydrophilic surface: 81.75

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02498553
NCID-ZINC05808508